NbBr2O
NbBr2O is a stable, semiconducting inorganic compound composed of niobium, bromine, and oxygen.
About NbBr2O
NbBr2O is a distinct inorganic compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural configuration within its chemical system.
Its existence is supported by multiple reported structures across research databases, highlighting its significance in experimental and computational studies. This stability makes it a compelling subject for researchers investigating the interplay between niobium, bromine, and oxygen in solid-state chemistry.
Key Properties
Cross-validated computational properties for NbBr2O, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NbBr2O. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for NbBr2O, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 1.04 | 0.0000 | -1.795 | — |
| C2 (No. 5) | monoclinic | 0.77 | 0.0000 | -1.615 | — |
| — | — | 0.00 | 0.0588 | -1.736 | — |
| C2 (No. 5) | monoclinic | 0.91 | 0.2210 | -6.289 | 4.63 |
| P1 (No. 1) | triclinic | — | — | — | 8.30 |
| P1 (No. 1) | triclinic | — | — | — | 3.87 |
| P1 (No. 1) | triclinic | — | — | — | 5.68 |
Frequently Asked Questions
Common questions about NbBr2O, answered from cross-validated data.
What is NbBr2O?
NbBr2O is a stable, semiconducting inorganic compound composed of niobium, bromine, and oxygen.
What is the band gap of NbBr2O?
Is NbBr2O a metal, semiconductor, or insulator?
Is NbBr2O thermodynamically stable?
What is the crystal structure of NbBr2O?
How many polymorphs of NbBr2O are known?
What elements does NbBr2O contain?
Where does the data for NbBr2O come from?
How It Compares
As a unique inorganic phase, NbBr2O serves as a fundamental reference point for understanding the stability and electronic behavior of niobium-based oxyhalides. Its position on the convex hull distinguishes it as a robust material that warrants further exploration in the context of emerging semiconducting applications.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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